[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate

C9H14O3 — CID 10559066

IUPAC[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C9H14O3/c1-7(10)12-8-3-5-9(2,11)6-4-8/h3,5,8,11H,4,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyKEXVKKQAQOGKAB-DTWKUNHWSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate

[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate (PubChem CID 10559066) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
PubChem CID10559066
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C9H14O3/c1-7(10)12-8-3-5-9(2,11)6-4-8/h3,5,8,11H,4,6H2,1-2H3/t8-,9+/m0/s1
InChIKeyKEXVKKQAQOGKAB-DTWKUNHWSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate (CID 10559066) is [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@](C)(O)CC1.
What is the InChIKey of [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is KEXVKKQAQOGKAB-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)12-8-3-5-9(2,11)6-4-8/h3,5,8,11H,4,6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate?
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10559066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).